2-fluoro-1-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]-4-propylbenzene

C28H33F — CID 19983727

IUPAC2-fluoro-1-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]-4-propylbenzene
SMILESCCCCCC1CC=C(C#Cc2ccc(-c3ccc(CCC)cc3F)cc2)CC1
InChIInChI=1S/C28H33F/c1-3-5-6-8-22-9-11-23(12-10-22)13-14-24-15-18-26(19-16-24)27-20-17-25(7-4-2)21-28(27)29/h11,15-22H,3-10,12H2,1-2H3
InChIKeyUCZPNPCFBDLXCF-UHFFFAOYSA-N
MW388.57 g/mol
LogP8.10
Rot. Bonds7

About 2-fluoro-1-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]-4-propylbenzene

2-fluoro-1-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]-4-propylbenzene (PubChem CID 19983727) has the molecular formula C28H33F and a molecular weight of 388.57 g/mol. Its IUPAC name is 2-fluoro-1-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]-4-propylbenzene.

Molecular Properties

Compound Name2-fluoro-1-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]-4-propylbenzene
PubChem CID19983727
Molecular FormulaC28H33F
Molecular Weight388.57 g/mol
Exact Mass388.26
IUPAC Name2-fluoro-1-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]-4-propylbenzene
SMILESCCCCCC1CC=C(C#Cc2ccc(-c3ccc(CCC)cc3F)cc2)CC1
InChIInChI=1S/C28H33F/c1-3-5-6-8-22-9-11-23(12-10-22)13-14-24-15-18-26(19-16-24)27-20-17-25(7-4-2)21-28(27)29/h11,15-22H,3-10,12H2,1-2H3
InChIKeyUCZPNPCFBDLXCF-UHFFFAOYSA-N
XLogP8.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.57
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-fluoro-1-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]-4-propylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethyl-2-fluoro-1-[4-[2-(4-propylcyclohexen-1-yl)ethynyl]phenyl]benzene
CID 19985122
1-fluoro-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene
CID 19984698
1-[2-(4-butylcyclohexen-1-yl)ethynyl]-4-pentylbenzene
CID 19984034
1-butoxy-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene
CID 19984488
4-[4-[2-(4-ethylcyclohexen-1-yl)ethynyl]phenyl]-3-fluorobenzonitrile
CID 19984622
1-butoxy-4-[2-(4-pentylcyclohexen-1-yl)ethynyl]benzene
CID 19984114
1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-pentoxybenzene
CID 19984000
1-[2-(4-pentylcyclohexen-1-yl)ethynyl]-4-propoxybenzene
CID 19984620
1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-propoxybenzene
CID 19983735
1-(4-hexylcyclohexen-1-yl)-4-propylbenzene
CID 54541289
1-(4-ethylcyclohexyl)-4-[2-(4-hexylcyclohexen-1-yl)ethynyl]benzene
CID 19984512
4-[2-(4-decylcyclohexen-1-yl)ethyl]-1,2-difluorobenzene
CID 67831361

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]-4-propylbenzene?
The IUPAC name of 2-fluoro-1-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]-4-propylbenzene (CID 19983727) is 2-fluoro-1-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]-4-propylbenzene.
What is the SMILES notation for 2-fluoro-1-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]-4-propylbenzene?
The canonical SMILES for 2-fluoro-1-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]-4-propylbenzene is CCCCCC1CC=C(C#Cc2ccc(-c3ccc(CCC)cc3F)cc2)CC1.
What is the InChIKey of 2-fluoro-1-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]-4-propylbenzene?
The InChIKey is UCZPNPCFBDLXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F/c1-3-5-6-8-22-9-11-23(12-10-22)13-14-24-15-18-26(19-16-24)27-20-17-25(7-4-2)21-28(27)29/h11,15-22H,3-10,12H2,1-2H3.
What are the key properties of 2-fluoro-1-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]-4-propylbenzene?
2-fluoro-1-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]-4-propylbenzene has a molecular weight of 388.57 g/mol, XLogP of 8.10, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]-4-propylbenzene is sourced from PubChem (CID 19983727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).